ACCESSION: MSBNK-RIKEN_IMS-LQA00353
RECORD_TITLE: PI(18:0e/15-HETE); LC-ESI-QTOF; MS2
DATE: 2017.09.05
AUTHORS: Ryohei Aoyagi, Kazutaka Ikeda, Yosuke Isobe, Makoto Arita; RIKEN Center for Integrative Medical Sciences, Japan
LICENSE: CC BY
COMMENT: RIKEN oxidized phospholipids

CH$NAME: PI(18:0e/15-HETE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₇H₈₅O₁₃P
CH$EXACT_MASS: 889.16
CH$SMILES: CCCCCCCCCCCCCCCCCCOCC(COP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCC\C=C/C\C=C/C\C=C/C=C/C(O)CCCCC
CH$IUPAC: InChI=1S/C47H85O13P/c1-3-5-7-8-9-10-11-12-13-14-15-19-22-25-28-32-36-57-37-40(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)59-41(49)35-31-27-24-21-18-16-17-20-23-26-30-34-39(48)33-29-6-4-2/h16-17,21,23-24,26,30,34,39-40,42-48,50-54H,3-15,18-20,22,25,27-29,31-33,35-38H2,1-2H3,(H,55,56)/b17-16-,24-21-,26-23-,34-30+
CH$LINK: INCHIKEY MBGMTPXVJKEOOU-XZFSNLBXSA-N
CH$LINK: PUBCHEM CID:134748820

AC$INSTRUMENT: Acquity UPLC Peptide BEH C18 column (50 x 2.1 mm; 1.7 um), Sciex TripleTOF5600
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30-50

MS$FOCUSED_ION: PRECURSOR_M/Z 887.5655033
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-000i-0000000090-6c55adb36bdc2d18d9be
PK$NUM_PEAK: 159
PK$PEAK: m/z int. rel.int.
  175.1381 12 20
  175.1418 12 20
  175.1474 12 20
  175.1511 12 20
  175.1548 12 20
  192.722 12 20
  192.724 12 20
  219.1346 24 40
  219.1387 12 20
  241.0019 24 40
  241.0062 12 20
  241.0084 66 110
  241.0106 12 20
  241.0128 12 20
  241.015 12 20
  241.028 12 20
  253.2062 12 20
  253.2174 12 20
  253.2308 12 20
  257.2213 12 20
  257.2236 12 20
  257.2303 12 20
  297.0321 12 20
  297.049 12 20
  301.2115 24 40
  301.214 24 40
  301.2164 24 40
  301.2213 36 60
  301.231 12 20
  301.2456 12 20
  315.0393 12 20
  315.0617 12 20
  319.2053 24 40
  319.2078 12 20
  319.2154 12 20
  319.2179 24 40
  319.2204 48 80
  319.2229 36 60
  319.2254 48 80
  319.2279 48 80
  319.2304 12 20
  319.2354 36 60
  319.2454 12 20
  377.2415 12 20
  377.2551 12 20
  389.2064 12 20
  389.2258 12 20
  405.2677 24 40
  405.2762 12 20
  405.279 24 40
  405.2846 12 20
  405.2903 24 40
  483.6633 12 20
  483.6757 24 40
  490.2401 12 20
  490.2463 12 20
  501.8633 12 20
  501.9136 12 20
  514.7677 12 20
  514.7836 12 20
  520.5211 12 20
  520.5306 12 20
  523.1739 12 20
  523.2316 12 20
  523.2413 12 20
  523.267 12 20
  530.7399 12 20
  530.7851 12 20
  539.2978 12 20
  539.3043 12 20
  567.2947 12 20
  567.3214 12 20
  567.3248 12 20
  567.3281 12 20
  567.3314 12 20
  567.3414 24 40
  567.3448 24 40
  579.2696 24 40
  579.2864 12 20
  579.2932 12 20
  579.3033 12 20
  585.3311 12 20
  585.3345 12 20
  585.3447 24 40
  585.348 12 20
  585.3616 12 20
  740.4852 12 20
  740.5005 12 20
  740.5654 12 20
  783.5372 12 20
  783.549 12 20
  805.4417 24 40
  805.4457 12 20
  805.4496 12 20
  805.4536 24 40
  805.4576 36 60
  805.4616 48 80
  805.4656 71 119
  805.4695 74 124
  805.4736 103 172
  805.4775 74 124
  805.4815 147 246
  805.4855 119 199
  805.4894 103 172
  805.4935 133 223
  805.4974 83 139
  805.5014 94 157
  805.5054 74 124
  805.5094 97 162
  805.5134 36 60
  805.5173 24 40
  805.5213 24 40
  805.5253 62 104
  805.5293 12 20
  805.5333 12 20
  805.5452 12 20
  805.5571 12 20
  813.5582 12 20
  813.5622 12 20
  813.5662 12 20
  813.6062 12 20
  813.6182 12 20
  819.4976 12 20
  819.5258 12 20
  887.4474 12 20
  887.4725 12 20
  887.4851 12 20
  887.4893 12 20
  887.5018 24 40
  887.5101 12 20
  887.5143 35 59
  887.5185 12 20
  887.5227 35 59
  887.5269 35 59
  887.5311 97 162
  887.5352 149 249
  887.5394 134 224
  887.5436 269 450
  887.5477 307 514
  887.5519 432 723
  887.5561 507 848
  887.5603 496 830
  887.5645 597 999
  887.5687 420 703
  887.5728 471 788
  887.577 397 664
  887.5812 278 465
  887.5854 348 582
  887.5895 190 318
  887.5937 275 460
  887.5979 115 192
  887.6021 88 147
  887.6063 84 141
  887.6104 81 136
  887.6146 35 59
  887.6188 24 40
  887.623 24 40
  887.6271 12 20
  887.6439 12 20
//